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arXiv · 2211.14697

Topological Bonding and Electronic properties of Cd$_{43}$Te$_{28}$ semiconductor material with microporous structure

Yixin Li·Wei Xiong·Lei Li·Zhuoming Zhou·Chuang Yao·Zhongkai Huang·Maolin Bo
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Abstract

CdTe is II-VI semiconductor material with excellent characteristics and has demonstrated promising potential for application in the photovoltaic field. The electronic properties of Cd43Te28 with microporous structures have been investigated based on density functional theory. The newly established binding-energy and bond-charge model have been used to convert the value of Hamiltonian into bonding values. We provide a method for describing topological chemical bonds by atomic coordinates and wave phases. We also discuss the dynamic process of the wave function with time and the magic cube matrix. This study provides an innovative method and technology for the accurate analysis of the topological bonding and electronic properties of microporous semiconductor materials.

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Yixin Li, Wei Xiong, Lei Li, Zhuoming Zhou, Chuang Yao, Zhongkai Huang, Maolin Bo. 2022-11-27. Topological Bonding and Electronic properties of Cd$_{43}$Te$_{28}$ semiconductor material with microporous structure. https://doi.org/10.1002/pssb.202300044

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